TDR Targets

Basic information

Technical information

TDR Targets ID: 1306224
Name: (5-bromo-7-morpholin-4-ylsulfonyl-2,3-dihydro indol-1-yl)-cyclopropylmethanone
MW: 415.302 | Formula: C16H19BrN2O4S
H donors: 0 H acceptors: 3 LogP: 1.24 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cc2CCN(c2c(c1)S(=O)(=O)N1CCOCC1)C(=O)C1CC1
InChi: 1S/C16H19BrN2O4S/c17-13-9-12-3-4-19(16(20)11-1-2-11)15(12)14(10-13)24(21,22)18-5-7-23-8-6-18/h9-11H,1-8H2
InChiKey: PSKFEDLHFKHJCF-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

(5-bromo-7-morpholinosulfonyl-indolin-1-yl)-cyclopropyl-methanone
(5-bromo-7-morpholinosulfonyl-1-indolinyl)-cyclopropylmethanone
(5-bromo-7-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-cyclopropyl-methanone
5-bromo-1-(cyclopropylcarbonyl)-7-(morpholin-4-ylsulfonyl)indoline
MLS000086514
SMR000022409

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Cathepsin L-like precursor	0.1765	0.3591	0.3591
Leishmania major	cathepsin L-like protease	0.1765	0.3591	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1765	0.3591	0.3591
Onchocerca volvulus		0.1765	0.3591	1
Entamoeba histolytica	cysteine proteinase, putative	0.121	0.1142	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Loa Loa (eye worm)	ctsf protein	0.1765	0.3591	0.2764
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1765	0.3591	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1765	0.3591	1
Trypanosoma cruzi	cruzipain precursor, putative	0.1765	0.3591	0.3591
Echinococcus granulosus	cathepsin b	0.3217	1	1
Giardia lamblia	Cathepsin B precursor	0.1269	0.1402	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1765	0.3591	1
Leishmania major	cathepsin L-like protease	0.1765	0.3591	1
Brugia malayi	Papain family cysteine protease containing protein	0.1765	0.3591	0.3591
Entamoeba histolytica	cysteine proteinase, putative	0.1765	0.3591	1
Onchocerca volvulus		0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1765	0.3591	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1765	0.3591	0.3591
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1765	0.3591	0.2764
Plasmodium vivax	vivapain-2	0.1765	0.3591	1
Leishmania major	cathepsin L-like protease	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Entamoeba histolytica	cysteine proteinase, putative	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Echinococcus granulosus	cathepsin l1	0.121	0.1142	0.1142
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1765	0.3591	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1765	0.3591	0.2764
Onchocerca volvulus	Cathepsin L homolog	0.1765	0.3591	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.121	0.1142	0.1142
Schistosoma mansoni	cathepsin F (C01 family)	0.121	0.1142	0.1142
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1765	0.3591	0.3591
Leishmania major	cathepsin L-like protease	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.121	0.1142	0.3182
Toxoplasma gondii	cathepsin CPL	0.1765	0.3591	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1765	0.3591	1
Onchocerca volvulus		0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Loa Loa (eye worm)	cysteine protease	0.1765	0.3591	0.2764
Giardia lamblia	Cathepsin B precursor	0.1269	0.1402	0.5
Onchocerca volvulus	Cathepsin L homolog	0.1765	0.3591	1
Echinococcus granulosus	cathepsin l1	0.1765	0.3591	0.3591
Trypanosoma cruzi	cysteine peptidase, putative	0.1765	0.3591	0.3591
Onchocerca volvulus	Cathepsin F homolog	0.1765	0.3591	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1765	0.3591	0.3591
Brugia malayi	Cathepsin L-like precursor	0.1765	0.3591	0.3591
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1765	0.3591	1
Loa Loa (eye worm)	cathepsin B	0.1269	0.1402	0.0293
Trypanosoma cruzi	cysteine peptidase, putative	0.1765	0.3591	0.3591
Leishmania major	cathepsin L-like protease	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1765	0.3591	1
Brugia malayi	cathepsin L-like precursor	0.121	0.1142	0.1142
Brugia malayi	Cathepsin L-like precursor	0.1765	0.3591	0.3591
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1765	0.3591	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1765	0.3591	1
Brugia malayi	Cathepsin L-like precursor	0.1765	0.3591	0.3591
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1765	0.3591	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1765	0.3591	0.3591
Brugia malayi	Cathepsin L-like cysteine proteinase	0.121	0.1142	0.1142
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1269	0.1402	0.3904
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1765	0.3591	1
Loa Loa (eye worm)	hypothetical protein	0.3217	1	1
Onchocerca volvulus		0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1765	0.3591	1
Loa Loa (eye worm)	hypothetical protein	0.1765	0.3591	0.2764
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1765	0.3591	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1765	0.3591	0.3591
Giardia lamblia	Cathepsin B precursor	0.1269	0.1402	0.5
Loa Loa (eye worm)	fibroinase	0.1765	0.3591	0.2764
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.121	0.1142	0.3182
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1765	0.3591	0.3591
Leishmania major	cathepsin L-like protease	0.1765	0.3591	1
Brugia malayi	Cathepsin L-like precursor	0.1765	0.3591	0.3591
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1765	0.3591	1
Onchocerca volvulus		0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1765	0.3591	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1765	0.3591	1
Leishmania major	cathepsin L-like protease	0.1765	0.3591	1
Echinococcus multilocularis	cysteine protease	0.1765	0.3591	0.3591
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1269	0.1402	0.1402
Trypanosoma cruzi	cysteine peptidase, putative	0.1765	0.3591	0.3591
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1269	0.1402	0.1402
Plasmodium vivax	vivapain-2	0.1765	0.3591	1
Leishmania major	cathepsin L-like protease	0.1765	0.3591	1
Echinococcus multilocularis	cathepsin b	0.3217	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1269	0.1402	0.3904
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Brugia malayi	Cathepsin L-like precursor	0.121	0.1142	0.1142
Echinococcus multilocularis	cathepsin L cysteine protease	0.1765	0.3591	0.3591
Onchocerca volvulus		0.1765	0.3591	1
Echinococcus multilocularis	cysteine protease	0.1765	0.3591	0.3591
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1765	0.3591	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.3217	1	1
Echinococcus granulosus	cathepsin b	0.3217	1	1
Echinococcus multilocularis	cathepsin b	0.3217	1	1
Brugia malayi	Cathepsin L-like precursor	0.1765	0.3591	0.3591
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.3217	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.3217	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.3217	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1765	0.3591	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.3217	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1765	0.3591	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1765	0.3591	1
Onchocerca volvulus		0.1765	0.3591	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1765	0.3591	0.3591
Entamoeba histolytica	cysteine protease, putative	0.1765	0.3591	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.0123	0.0123
Leishmania major	cysteine peptidase A (CPA)	0.1765	0.3591	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1765	0.3591	1
Brugia malayi	Cathepsin L-like precursor	0.121	0.1142	0.1142

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.2213 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	8.1995 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]	ChEMBL.	No reference
Potency (functional)	95.2834 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1424602

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1306224